Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

fix bug of not passing params in model #3260

Merged
merged 4 commits into from
Feb 13, 2024
Merged

fix bug of not passing params in model #3260

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
328a7d9
fix bug of not passing params in model
Feb 11, 2024
c57dccc
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 11, 2024
cb7b96d
add missing docs in pt make model
Feb 11, 2024
69425af
fix bug
Feb 11, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
21 changes: 19 additions & 2 deletions deepmd/pt/model/model/ener.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -43,6 +43,9 @@ def forward(
coord,
atype,
box,
fparam=fparam,
aparam=aparam,
do_atomic_virial=do_atomic_virial,
)

model_predict = {}
Expand All @@ -63,13 +66,18 @@ def forward_lower(
extended_atype,
nlist,
mapping: Optional[torch.Tensor] = None,
fparam: Optional[torch.Tensor] = None,
aparam: Optional[torch.Tensor] = None,
do_atomic_virial: bool = False,
):
model_ret = self.forward_common_lower(
extended_coord,
extended_atype,
nlist,
mapping,
mapping=mapping,
fparam=fparam,
aparam=aparam,
do_atomic_virial=do_atomic_virial,
)

model_predict = {}
Expand Down Expand Up @@ -109,7 +117,12 @@ def forward(
do_atomic_virial: bool = False,
) -> Dict[str, torch.Tensor]:
model_ret = self.forward_common(
coord, atype, box, do_atomic_virial=do_atomic_virial
coord,
atype,
box,
fparam=fparam,
aparam=aparam,
do_atomic_virial=do_atomic_virial,
)
if self.fitting_net is not None:
model_predict = {}
Expand All @@ -135,13 +148,17 @@ def forward_lower(
extended_atype,
nlist,
mapping: Optional[torch.Tensor] = None,
fparam: Optional[torch.Tensor] = None,
aparam: Optional[torch.Tensor] = None,
do_atomic_virial: bool = False,
):
model_ret = self.forward_common_lower(
extended_coord,
extended_atype,
nlist,
mapping,
fparam=fparam,
aparam=aparam,
do_atomic_virial=do_atomic_virial,
)
if self.fitting_net is not None:
Expand Down
8 changes: 8 additions & 0 deletions deepmd/pt/model/model/make_model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -83,6 +83,10 @@ def forward_common(
The type of atoms. shape: nf x nloc
box
The simulation box. shape: nf x 9
fparam
frame parameter. nf x ndf
aparam
atomic parameter. nf x nloc x nda
do_atomic_virial
If calculate the atomic virial.

Expand Down Expand Up @@ -155,6 +159,10 @@ def forward_common_lower(
neighbor list. nf x nloc x nsel.
mapping
mapps the extended indices to local indices. nf x nall.
fparam
frame parameter. nf x ndf
aparam
atomic parameter. nf x nloc x nda
do_atomic_virial
whether calculate atomic virial.

Expand Down